Receptor
PDB id Resolution Class Description Source Keywords
4BU3 2.15 Å EC: 2.4.2.30 CRYSTAL STRUCTURE OF HUMAN TANKYRASE 2 IN COMPLEX WITH 2-PHENYL-3,4-DIHYDROQUINAZOLIN-4-ONE HOMO SAPIENS TRANSFERASE PROTEIN-LIGAND COMPLEX DIPHTHERIA TOXIN LIKE FADP- RIBOSYLATION TRANSFERASE-TRANSFERASE INHIBITOR COMPLE
Ref.: PARA-SUBSTITUTED 2-PHENYL-3,4-DIHYDROQUINAZOLIN-4-O POTENT AND SELECTIVE TANKYRASE INHIBITORS. CHEMMEDCHEM V. 8 1978 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:2163;
B:2163;
B:2164;
A:2164;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
GOL A:2166;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
ZN A:2162;
B:2162;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
F40 A:2165;
B:2165;
Valid;
Valid;
none;
none;
ic50 = 59 nM
222.242 C14 H10 N2 O c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4BUY 1.9 Å EC: 2.4.2.30 CRYSTAL STRUCTURE OF HUMAN TANKYRASE 2 IN COMPLEX WITH 5- METHYL-5-(4-(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)PHENYL) I MIDAZOLIDINE-2,4-DIONE HOMO SAPIENS TRANSFERASE PROTEIN-LIGAND COMPLEX DIPHTHERIA TOXIN LIKE FADP-RIBOSYLATION TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: PARA-SUBSTITUTED 2-PHENYL-3,4-DIHYDROQUINAZOLIN-4-O POTENT AND SELECTIVE TANKYRASE INHIBITORS. CHEMMEDCHEM V. 8 1978 2013
Members (56)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 4BUV ic50 = 21 nM 16I C19 H13 N3 O2 S c1ccc2c(c1....
2 4BJ9 ic50 = 45 nM UHB C24 H27 N9 O6 c1cc2c(c(c....
3 4BU3 ic50 = 59 nM F40 C14 H10 N2 O c1ccc(cc1)....
4 3P0Q - NNL C14 H14 Cl N5 Cc1cc(c2nn....
5 4UFU ic50 = 10 nM 2ZI C16 H11 F3 N2 O Cc1cccc2c1....
6 4UVX ic50 = 11 nM H2W C15 H9 Cl F N O c1cc2c(c(c....
7 4UFY ic50 = 7 nM M3W C16 H14 N2 O Cc1ccc(cc1....
8 4BJC ic50 = 14 nM RPB C19 H18 F N3 O CNCc1ccc(c....
9 4UVZ - 5NN C15 H12 N2 O c1ccc(cc1)....
10 5AEH ic50 = 0.037 uM 8IR C25 H19 Cl N4 O3 COc1ccc(cc....
11 4UVV ic50 = 32 nM W8L C16 H12 Cl N O Cc1cccc2c1....
12 4UHG ic50 = 540 nM SZ5 C15 H12 N2 O Cc1ccc(cc1....
13 4UVY ic50 = 5.5 nM SGW C16 H12 Cl N O2 COc1cccc2c....
14 4BU8 ic50 = 28 nM 27F C15 H9 N3 O c1ccc2c(c1....
15 4UVW ic50 = 19.4 nM NYJ C17 H15 N O Cc1cccc2c1....
16 4BUX ic50 = 34 nM F35 C18 H14 N4 O3 c1ccc2c(c1....
17 4BJB ic50 = 219 nM P34 C17 H17 N3 O2 CN(C)CC(=O....
18 3P0N - BPU C11 H7 Br N2 O c1cc2n(c1)....
19 3U9Y - 09L C24 H23 F N4 O3 c1ccc2c(c1....
20 5AL5 ic50 = 71 nM JL9 C18 H23 N5 O c1cnccc1CN....
21 4BUW ic50 = 15 nM F33 C17 H13 N3 O3 c1ccc2c(c1....
22 4UVT - G1O C10 H10 N2 O CC1=CNC(=O....
23 4BUE ic50 = 71 nM JQF C19 H19 N3 O2 CC(C)CC(=O....
24 5AL4 ic50 = 300 nM WLH C13 H20 N4 O CN1CCN(CC1....
25 4W5I ic50 = 97 nM 3GX C15 H16 N2 O CN1CCCC2=C....
26 4BUD ic50 = 5 nM 29F C18 H18 N2 O CC(C)(C)c1....
27 4BFP - SWY C29 H23 N5 O3 S COc1ccc(cc....
28 4UVU ic50 = 1200 nM U1T C21 H22 N2 O Cc1cccc2c1....
29 5AKW ic50 = 410 nM NKI C14 H11 Cl N2 O c1ccc2c(c1....
30 5AL2 ic50 = 360 nM O53 C16 H17 N3 O CC(C)c1ccc....
31 4BS4 ic50 = 72 nM A64 C18 H16 O2 CC(C)c1ccc....
32 5AL3 ic50 = 11000 nM TGW C14 H11 Cl2 N3 O CN1c2c(ccc....
33 4UVN - CDJ C15 H11 Cl N2 O c1cc2c(c(c....
34 4BUS ic50 = 176 nM 32F C16 H12 N2 O4 c1ccc2c(c1....
35 3KR8 Kd = 8 nM XAV C14 H11 F3 N2 O S c1cc(ccc1c....
36 4M7B ic50 = 200 nM 28C C14 H15 N5 O Cc1cc(c2nn....
37 5AL1 ic50 = 53000 nM GN5 C17 H19 N3 O CC(C)(C)c1....
38 4BUU ic50 = 56 nM F38 C15 H13 N3 O3 S c1ccc2c(c1....
39 4UVS - R4E C14 H18 N2 O CCCCCC1=Cc....
40 4BUY ic50 = 5 nM F37 C18 H14 N4 O3 C[C@@]1(C(....
41 4UVO - 5WW C16 H14 N2 O2 COc1ccc(cc....
42 4BU9 ic50 = 9 nM 08C C15 H12 N2 O2 COc1ccc(cc....
43 3P0P - NNF C15 H17 F N4 O CC1=CC(=O)....
44 4BU6 ic50 = 73 nM RGK C14 H11 N3 O c1ccc2c(c1....
45 3MHJ - M3F C14 H9 F3 N2 O Cc1cc(nc2c....
46 4UVL - 32X C9 H8 N2 O c1cc2c(c(c....
47 4BUF ic50 = 38 nM F36 C16 H12 N2 O2 CC(=O)c1cc....
48 5AKU ic50 = 150 nM 29F C18 H18 N2 O CC(C)(C)c1....
49 4BUA ic50 = 35 nM 91F C15 H12 N2 O S CSc1ccc(cc....
50 4BU5 ic50 = 102 nM 3F4 C14 H10 N2 O2 c1ccc2c(c1....
51 4UX4 - E9L C16 H15 N2 O Cc1ccc(cc1....
52 4BU7 ic50 = 11 nM 25F C14 H9 Br N2 O c1ccc2c(c1....
53 3U9H - NCA C6 H6 N2 O c1cc(cnc1)....
54 3UA9 - IWR C25 H19 N3 O3 c1cc2cccnc....
55 4BUT ic50 = 12 nM 31F C14 H11 N3 O3 S c1ccc2c(c1....
56 4BUI ic50 = 23 nM W2E C16 H12 N2 O3 COC(=O)c1c....
70% Homology Family (85)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 4BUV ic50 = 21 nM 16I C19 H13 N3 O2 S c1ccc2c(c1....
2 4BJ9 ic50 = 45 nM UHB C24 H27 N9 O6 c1cc2c(c(c....
3 4BU3 ic50 = 59 nM F40 C14 H10 N2 O c1ccc(cc1)....
4 3P0Q - NNL C14 H14 Cl N5 Cc1cc(c2nn....
5 4UFU ic50 = 10 nM 2ZI C16 H11 F3 N2 O Cc1cccc2c1....
6 4UVX ic50 = 11 nM H2W C15 H9 Cl F N O c1cc2c(c(c....
7 4UFY ic50 = 7 nM M3W C16 H14 N2 O Cc1ccc(cc1....
8 4BJC ic50 = 14 nM RPB C19 H18 F N3 O CNCc1ccc(c....
9 4UVZ - 5NN C15 H12 N2 O c1ccc(cc1)....
10 5AEH ic50 = 0.037 uM 8IR C25 H19 Cl N4 O3 COc1ccc(cc....
11 4UVV ic50 = 32 nM W8L C16 H12 Cl N O Cc1cccc2c1....
12 4UHG ic50 = 540 nM SZ5 C15 H12 N2 O Cc1ccc(cc1....
13 4UVY ic50 = 5.5 nM SGW C16 H12 Cl N O2 COc1cccc2c....
14 4BU8 ic50 = 28 nM 27F C15 H9 N3 O c1ccc2c(c1....
15 4UVW ic50 = 19.4 nM NYJ C17 H15 N O Cc1cccc2c1....
16 4BUX ic50 = 34 nM F35 C18 H14 N4 O3 c1ccc2c(c1....
17 4BJB ic50 = 219 nM P34 C17 H17 N3 O2 CN(C)CC(=O....
18 3P0N - BPU C11 H7 Br N2 O c1cc2n(c1)....
19 3U9Y - 09L C24 H23 F N4 O3 c1ccc2c(c1....
20 5AL5 ic50 = 71 nM JL9 C18 H23 N5 O c1cnccc1CN....
21 4BUW ic50 = 15 nM F33 C17 H13 N3 O3 c1ccc2c(c1....
22 4UVT - G1O C10 H10 N2 O CC1=CNC(=O....
23 4BUE ic50 = 71 nM JQF C19 H19 N3 O2 CC(C)CC(=O....
24 5AL4 ic50 = 300 nM WLH C13 H20 N4 O CN1CCN(CC1....
25 4W5I ic50 = 97 nM 3GX C15 H16 N2 O CN1CCCC2=C....
26 4BUD ic50 = 5 nM 29F C18 H18 N2 O CC(C)(C)c1....
27 4BFP - SWY C29 H23 N5 O3 S COc1ccc(cc....
28 4UVU ic50 = 1200 nM U1T C21 H22 N2 O Cc1cccc2c1....
29 5AKW ic50 = 410 nM NKI C14 H11 Cl N2 O c1ccc2c(c1....
30 5AL2 ic50 = 360 nM O53 C16 H17 N3 O CC(C)c1ccc....
31 4BS4 ic50 = 72 nM A64 C18 H16 O2 CC(C)c1ccc....
32 5AL3 ic50 = 11000 nM TGW C14 H11 Cl2 N3 O CN1c2c(ccc....
33 4UVN - CDJ C15 H11 Cl N2 O c1cc2c(c(c....
34 4BUS ic50 = 176 nM 32F C16 H12 N2 O4 c1ccc2c(c1....
35 3KR8 Kd = 8 nM XAV C14 H11 F3 N2 O S c1cc(ccc1c....
36 4M7B ic50 = 200 nM 28C C14 H15 N5 O Cc1cc(c2nn....
37 5AL1 ic50 = 53000 nM GN5 C17 H19 N3 O CC(C)(C)c1....
38 4BUU ic50 = 56 nM F38 C15 H13 N3 O3 S c1ccc2c(c1....
39 4UVS - R4E C14 H18 N2 O CCCCCC1=Cc....
40 4BUY ic50 = 5 nM F37 C18 H14 N4 O3 C[C@@]1(C(....
41 4UVO - 5WW C16 H14 N2 O2 COc1ccc(cc....
42 4BU9 ic50 = 9 nM 08C C15 H12 N2 O2 COc1ccc(cc....
43 3P0P - NNF C15 H17 F N4 O CC1=CC(=O)....
44 4BU6 ic50 = 73 nM RGK C14 H11 N3 O c1ccc2c(c1....
45 3MHJ - M3F C14 H9 F3 N2 O Cc1cc(nc2c....
46 4UVL - 32X C9 H8 N2 O c1cc2c(c(c....
47 4BUF ic50 = 38 nM F36 C16 H12 N2 O2 CC(=O)c1cc....
48 5AKU ic50 = 150 nM 29F C18 H18 N2 O CC(C)(C)c1....
49 4BUA ic50 = 35 nM 91F C15 H12 N2 O S CSc1ccc(cc....
50 4BU5 ic50 = 102 nM 3F4 C14 H10 N2 O2 c1ccc2c(c1....
51 4UX4 - E9L C16 H15 N2 O Cc1ccc(cc1....
52 4BU7 ic50 = 11 nM 25F C14 H9 Br N2 O c1ccc2c(c1....
53 3U9H - NCA C6 H6 N2 O c1cc(cnc1)....
54 3UA9 - IWR C25 H19 N3 O3 c1cc2cccnc....
55 4BUT ic50 = 12 nM 31F C14 H11 N3 O3 S c1ccc2c(c1....
56 4BUI ic50 = 23 nM W2E C16 H12 N2 O3 COC(=O)c1c....
57 3UDD - 34M C20 H19 N5 O3 S Cc1nnc(n1c....
58 4W6E ic50 < 0.003 uM 3J5 C27 H29 N5 O2 Cc1cc(ncc1....
59 4MSK ic50 = 0.063 uM 2C8 C25 H19 N5 O3 c1ccc(cc1)....
60 4OA7 - 2XS C25 H19 N3 O3 c1cc2cccnc....
61 4K4E - K4E C22 H25 Cl N4 O3 COc1ccc(cc....
62 4N4V ic50 = 0.002 uM 2GY C26 H29 N5 O2 CC1([C@@H]....
63 5ECE ic50 = 9 nM 5N2 C26 H22 N6 O2 c1ccc2c(c1....
64 4TOR - IW8 C25 H28 Br N3 O4 S CCN(c1cccc....
65 3UH4 ic50 = 0.011 uM XAV C14 H11 F3 N2 O S c1cc(ccc1c....
66 4I9I ic50 = 0.008 uM 1DY C25 H22 N4 O4 COc1ccccc1....
67 4DVI - 2IW C26 H21 N3 O3 Cc1ccnc2c1....
68 4LI6 - 1XO C23 H21 N3 O2 S c1ccc(cc1)....
69 4MSG ic50 = 0.1 nM 2C6 C25 H25 N5 O3 S c1ccc(cc1)....
70 3UH2 ic50 = 1 uM P34 C17 H17 N3 O2 CN(C)CC(=O....
71 5EBT - 5N8 C23 H17 F5 N6 O2 C[C@H]1Cn2....
72 4MT9 ic50 = 0.1 nM 2D6 C24 H24 N4 O3 S c1ccc2c(c1....
73 4N4T ic50 = 0.049 uM 2GV C26 H23 N5 O2 CC1([C@@H]....
74 4N3R ic50 = 0.15 uM 2GU C26 H22 F N5 O2 CC1(CC(=O)....
75 4LI7 - 1XP C23 H23 Cl F N3 O3 COc1cc(c(c....
76 4KRS ic50 = 0.299 uM 1SX C15 H18 N4 O S CC(C)(C)c1....
77 4TOS - 355 C33 H33 N5 O4 CC1=CC=CC2....
78 4J1Z - 495 C8 H5 Cl N2 O c1ccc2c(c1....
79 4J22 Kd = 0.018 uM AJ7 C23 H24 Cl N3 O3 CC1=CC(=O)....
80 4J3L Kd = 0.016 uM AJ5 C20 H19 Cl N2 O3 CC1=CC(=O)....
81 3MHK - P4L C12 H11 N3 O S c1ccnc(c1)....
82 4J3M ic50 = 0.021 uM AJ8 C17 H12 Cl N O3 CC1=CC(=O)....
83 4IUE Kd = 0.28 uM AJ4 C16 H12 F N O CC1=CC(=O)....
84 4J21 Kd = 0.039 uM AJ6 C16 H13 Cl N2 O CC1=CC(=O)....
85 3W51 ic50 = 12 uM AJ2 C10 H9 N O Cc1cc(nc2c....
50% Homology Family (85)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4BUV ic50 = 21 nM 16I C19 H13 N3 O2 S c1ccc2c(c1....
2 4BJ9 ic50 = 45 nM UHB C24 H27 N9 O6 c1cc2c(c(c....
3 4BU3 ic50 = 59 nM F40 C14 H10 N2 O c1ccc(cc1)....
4 3P0Q - NNL C14 H14 Cl N5 Cc1cc(c2nn....
5 4UFU ic50 = 10 nM 2ZI C16 H11 F3 N2 O Cc1cccc2c1....
6 4UVX ic50 = 11 nM H2W C15 H9 Cl F N O c1cc2c(c(c....
7 4UFY ic50 = 7 nM M3W C16 H14 N2 O Cc1ccc(cc1....
8 4BJC ic50 = 14 nM RPB C19 H18 F N3 O CNCc1ccc(c....
9 4UVZ - 5NN C15 H12 N2 O c1ccc(cc1)....
10 5AEH ic50 = 0.037 uM 8IR C25 H19 Cl N4 O3 COc1ccc(cc....
11 4UVV ic50 = 32 nM W8L C16 H12 Cl N O Cc1cccc2c1....
12 4UHG ic50 = 540 nM SZ5 C15 H12 N2 O Cc1ccc(cc1....
13 4UVY ic50 = 5.5 nM SGW C16 H12 Cl N O2 COc1cccc2c....
14 4BU8 ic50 = 28 nM 27F C15 H9 N3 O c1ccc2c(c1....
15 4UVW ic50 = 19.4 nM NYJ C17 H15 N O Cc1cccc2c1....
16 4BUX ic50 = 34 nM F35 C18 H14 N4 O3 c1ccc2c(c1....
17 4BJB ic50 = 219 nM P34 C17 H17 N3 O2 CN(C)CC(=O....
18 3P0N - BPU C11 H7 Br N2 O c1cc2n(c1)....
19 3U9Y - 09L C24 H23 F N4 O3 c1ccc2c(c1....
20 5AL5 ic50 = 71 nM JL9 C18 H23 N5 O c1cnccc1CN....
21 4BUW ic50 = 15 nM F33 C17 H13 N3 O3 c1ccc2c(c1....
22 4UVT - G1O C10 H10 N2 O CC1=CNC(=O....
23 4BUE ic50 = 71 nM JQF C19 H19 N3 O2 CC(C)CC(=O....
24 5AL4 ic50 = 300 nM WLH C13 H20 N4 O CN1CCN(CC1....
25 4W5I ic50 = 97 nM 3GX C15 H16 N2 O CN1CCCC2=C....
26 4BUD ic50 = 5 nM 29F C18 H18 N2 O CC(C)(C)c1....
27 4BFP - SWY C29 H23 N5 O3 S COc1ccc(cc....
28 4UVU ic50 = 1200 nM U1T C21 H22 N2 O Cc1cccc2c1....
29 5AKW ic50 = 410 nM NKI C14 H11 Cl N2 O c1ccc2c(c1....
30 5AL2 ic50 = 360 nM O53 C16 H17 N3 O CC(C)c1ccc....
31 4BS4 ic50 = 72 nM A64 C18 H16 O2 CC(C)c1ccc....
32 5AL3 ic50 = 11000 nM TGW C14 H11 Cl2 N3 O CN1c2c(ccc....
33 4UVN - CDJ C15 H11 Cl N2 O c1cc2c(c(c....
34 4BUS ic50 = 176 nM 32F C16 H12 N2 O4 c1ccc2c(c1....
35 3KR8 Kd = 8 nM XAV C14 H11 F3 N2 O S c1cc(ccc1c....
36 4M7B ic50 = 200 nM 28C C14 H15 N5 O Cc1cc(c2nn....
37 5AL1 ic50 = 53000 nM GN5 C17 H19 N3 O CC(C)(C)c1....
38 4BUU ic50 = 56 nM F38 C15 H13 N3 O3 S c1ccc2c(c1....
39 4UVS - R4E C14 H18 N2 O CCCCCC1=Cc....
40 4BUY ic50 = 5 nM F37 C18 H14 N4 O3 C[C@@]1(C(....
41 4UVO - 5WW C16 H14 N2 O2 COc1ccc(cc....
42 4BU9 ic50 = 9 nM 08C C15 H12 N2 O2 COc1ccc(cc....
43 3P0P - NNF C15 H17 F N4 O CC1=CC(=O)....
44 4BU6 ic50 = 73 nM RGK C14 H11 N3 O c1ccc2c(c1....
45 3MHJ - M3F C14 H9 F3 N2 O Cc1cc(nc2c....
46 4UVL - 32X C9 H8 N2 O c1cc2c(c(c....
47 4BUF ic50 = 38 nM F36 C16 H12 N2 O2 CC(=O)c1cc....
48 5AKU ic50 = 150 nM 29F C18 H18 N2 O CC(C)(C)c1....
49 4BUA ic50 = 35 nM 91F C15 H12 N2 O S CSc1ccc(cc....
50 4BU5 ic50 = 102 nM 3F4 C14 H10 N2 O2 c1ccc2c(c1....
51 4UX4 - E9L C16 H15 N2 O Cc1ccc(cc1....
52 4BU7 ic50 = 11 nM 25F C14 H9 Br N2 O c1ccc2c(c1....
53 3U9H - NCA C6 H6 N2 O c1cc(cnc1)....
54 3UA9 - IWR C25 H19 N3 O3 c1cc2cccnc....
55 4BUT ic50 = 12 nM 31F C14 H11 N3 O3 S c1ccc2c(c1....
56 4BUI ic50 = 23 nM W2E C16 H12 N2 O3 COC(=O)c1c....
57 3UDD - 34M C20 H19 N5 O3 S Cc1nnc(n1c....
58 4W6E ic50 < 0.003 uM 3J5 C27 H29 N5 O2 Cc1cc(ncc1....
59 4MSK ic50 = 0.063 uM 2C8 C25 H19 N5 O3 c1ccc(cc1)....
60 4OA7 - 2XS C25 H19 N3 O3 c1cc2cccnc....
61 4K4E - K4E C22 H25 Cl N4 O3 COc1ccc(cc....
62 4N4V ic50 = 0.002 uM 2GY C26 H29 N5 O2 CC1([C@@H]....
63 5ECE ic50 = 9 nM 5N2 C26 H22 N6 O2 c1ccc2c(c1....
64 4TOR - IW8 C25 H28 Br N3 O4 S CCN(c1cccc....
65 3UH4 ic50 = 0.011 uM XAV C14 H11 F3 N2 O S c1cc(ccc1c....
66 4I9I ic50 = 0.008 uM 1DY C25 H22 N4 O4 COc1ccccc1....
67 4DVI - 2IW C26 H21 N3 O3 Cc1ccnc2c1....
68 4LI6 - 1XO C23 H21 N3 O2 S c1ccc(cc1)....
69 4MSG ic50 = 0.1 nM 2C6 C25 H25 N5 O3 S c1ccc(cc1)....
70 3UH2 ic50 = 1 uM P34 C17 H17 N3 O2 CN(C)CC(=O....
71 5EBT - 5N8 C23 H17 F5 N6 O2 C[C@H]1Cn2....
72 4MT9 ic50 = 0.1 nM 2D6 C24 H24 N4 O3 S c1ccc2c(c1....
73 4N4T ic50 = 0.049 uM 2GV C26 H23 N5 O2 CC1([C@@H]....
74 4N3R ic50 = 0.15 uM 2GU C26 H22 F N5 O2 CC1(CC(=O)....
75 4LI7 - 1XP C23 H23 Cl F N3 O3 COc1cc(c(c....
76 4KRS ic50 = 0.299 uM 1SX C15 H18 N4 O S CC(C)(C)c1....
77 4TOS - 355 C33 H33 N5 O4 CC1=CC=CC2....
78 4J1Z - 495 C8 H5 Cl N2 O c1ccc2c(c1....
79 4J22 Kd = 0.018 uM AJ7 C23 H24 Cl N3 O3 CC1=CC(=O)....
80 4J3L Kd = 0.016 uM AJ5 C20 H19 Cl N2 O3 CC1=CC(=O)....
81 3MHK - P4L C12 H11 N3 O S c1ccnc(c1)....
82 4J3M ic50 = 0.021 uM AJ8 C17 H12 Cl N O3 CC1=CC(=O)....
83 4IUE Kd = 0.28 uM AJ4 C16 H12 F N O CC1=CC(=O)....
84 4J21 Kd = 0.039 uM AJ6 C16 H13 Cl N2 O CC1=CC(=O)....
85 3W51 ic50 = 12 uM AJ2 C10 H9 N O Cc1cc(nc2c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: F40; Similar ligands found: 19
No: Ligand ECFP6 Tc MDL keys Tc
1 F40 1 1
2 91F 0.72 0.846154
3 25F 0.7 0.891892
4 08C 0.692308 0.825
5 RGK 0.686275 0.916667
6 SZ5 0.686275 0.970588
7 3F4 0.686275 0.846154
8 29F 0.660377 0.868421
9 06R 0.660377 0.868421
10 27F 0.648148 0.970588
11 F36 0.636364 0.891892
12 W2E 0.62069 0.804878
13 32F 0.580645 0.66
14 F37 0.564516 0.634615
15 RJN 0.527778 0.673469
16 JQF 0.522388 0.717391
17 16I 0.507246 0.767442
18 MEW 0.461538 0.911765
19 AQO 0.461538 0.75
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4BUY; Ligand: F37; Similar sites found: 41
This union binding pocket(no: 1) in the query (biounit: 4buy.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1XK9 P34 0.000000001032 0.59587 None
2 3LQV ADE 0.00225 0.46268 None
3 3I7V B4P 0.007026 0.42753 None
4 3B82 NAD 0.0000000113 0.57594 2.08333
5 4Z9D NAD 0.001213 0.44477 2.28571
6 5EYW PGA 0.01099 0.42809 2.5
7 3ZJX BOG 0.03867 0.40186 2.5
8 1JG3 VAL TYR PRO IAS HIS ALA 0.01673 0.41455 2.55319
9 4USS GSH 0.02979 0.40962 2.91667
10 1TOX NAD 0.0000005997 0.4853 3.33333
11 4TR9 ASP TRP ASN 0.01908 0.40434 3.33333
12 5DW1 5GD 0.01792 0.40566 3.53982
13 1DTP APU 0.000005544 0.46881 3.68421
14 4H03 NAD 0.005099 0.428 3.75
15 2A5F NAD 0.00008854 0.40485 4
16 3OKP GDD 0.01801 0.40555 4.16667
17 5O0X FAD 0.02633 0.40455 4.16667
18 5MRH Q9Z 0.03149 0.40433 4.16667
19 4YMZ 13P 0.02018 0.4144 4.58333
20 5HVJ ANP 0.03737 0.40335 4.58333
21 5JJU AMP 0.02608 0.40116 4.58333
22 2A9K NAD 0.0005659 0.40184 4.93274
23 4P8O 883 0.03497 0.40194 5
24 1GZF ADP 0.0001079 0.40454 5.21327
25 3Q9O NAD 0.000000708 0.50373 5.41667
26 2WR1 SIA GAL NAG 0.02838 0.40669 5.41667
27 5UEX 89D 0.0151 0.40925 5.50459
28 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 0.02026 0.42053 6.25
29 1J71 THR ILE THR SER 0.04056 0.40415 6.25
30 4YC0 5OF 0.00001468 0.51861 6.66667
31 4PXE GLV 0.02369 0.41681 6.66667
32 3LL9 ADP 0.01657 0.40387 6.66667
33 5EWK P34 0.0003347 0.51717 7
34 2CCV A2G 0.02007 0.41789 8.91089
35 3P13 RIP 0.03434 0.40309 9.02778
36 2YPI PGA 0.004495 0.44335 9.58333
37 1PEA ACM 0.04137 0.40712 10.4167
38 5JH2 A2P 0.02837 0.4067 11.25
39 3ESS 18N 0.00000001178 0.76791 14.7826
40 1OG1 TAD 0.0002396 0.41502 16.3717
41 4XSH NAI 0.00103 0.4368 18.7215
Pocket No.: 2; Query (leader) PDB : 4BUY; Ligand: F37; Similar sites found: 9
This union binding pocket(no: 2) in the query (biounit: 4buy.bio2) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3IR1 MET 0.03749 0.40036 1.66667
2 4XAQ 40F 0.02534 0.4054 2.08333
3 2E4U GLU 0.02986 0.40177 4.58333
4 2VDF OCT 0.006517 0.42148 5
5 5H2U 1N1 0.01812 0.40542 5.83333
6 2G30 ALA ALA PHE 0.003161 0.43249 6.25
7 5LFV SIA GAL NAG 0.0359 0.40689 7.08333
8 3KJQ B94 0.02274 0.40411 7.92683
9 2Q37 3AL 0.01624 0.42501 13.3333
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